N-[1-(pyrazin-2-yl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 406578
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C18H26N8O/c19-13-1-3-15(4-2-13)26-12-16(23-24-26)18(27)22-14-5-9-25(10-6-14)17-11-20-7-8-21-17/h7-8,11-15H,1-6,9-10,19H2,(H,22,27)/t13-,15+
• InChIKey: TYDTWTRWTXSBEC-OTVXOJSOSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(pyrazin-2-yl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(1-pyrazin-2-ylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.852652
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1648815
• LogD (pH = 7.4): -2.8768947
• Log P: -0.2944956
• 摩尔折射率: 113.212 cm^3
• 极化性: 38.331673 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.53
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4